Information card for entry 4346835

Structure parameters

• Chemical name: Nidetu4Cl2_293K
• Formula: C20 H48 Cl2 N8 Ni S4
• Calculated formula: C20 H48 Cl2 N8 Ni S4
• SMILES: [Ni]([S]=C(NCC)NCC)([S]=C(NCC)NCC)([S]=C(NCC)NCC)[S]=C(NCC)NCC.[Cl-].[Cl-]
• Title of publication: Structural Characterization of Thermochromic and Spin Equilibria in Solid-State Ni(detu)4Cl2 (detu = N,N'-Diethylthiourea).
• Authors of publication: Alfurayj, Ibrahim A.; Young, Jr, Victor G; Jensen, Michael P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1469 - 1479
• a: 10.5335 ± 0.0004 Å
• b: 29.915 ± 0.0012 Å
• c: 10.5757 ± 0.0004 Å
• α: 90°
• β: 90.171 ± 0.002°
• γ: 90°
• Cell volume: 3332.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.2881
• Weighted residual factors for all reflections included in the refinement: 0.3071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No